Information card for entry 1545478

Structure parameters

• Formula: C23 H33 Cl2 N O3 S
• Calculated formula: C23 H33 Cl2 N O3 S
• SMILES: C1[C@H]([C@H]2C[C@]3([C@H]4CC(OCCN4C[C@@H]13)(C)C)CC2)S(=O)(=O)c1ccccc1.C(Cl)Cl.C1[C@@H]([C@@H]2C[C@@]3([C@@H]4CC(OCCN4C[C@H]13)(C)C)CC2)S(=O)(=O)c1ccccc1.C(Cl)Cl
• Title of publication: First total synthesis of concavine
• Authors of publication: Saint-Dizier, François; Simpkins, Nigel S.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3384
• a: 26.9274 ± 0.0003 Å
• b: 5.87596 ± 0.00008 Å
• c: 29.0682 ± 0.0004 Å
• α: 90°
• β: 90.0555 ± 0.0012°
• γ: 90°
• Cell volume: 4599.29 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No